Phase diagram simulations incorporating the gap anisotropy with AFM spin and charge density wave under spin-orbital coupling in Fe-based superconductors.

For over a decade, iron-based superconductors (IBSCs) have been the subject of intense scientific research, yet the underlying principle of their pairing mechanism remains elusive. To address this, we have developed a simulation tool that reasonably predicts the regional superconducting phase diagrams of key IBSCs, incorporating factors such as anisotropic superconducting gap, spin-orbital coupling, electron-phonon coupling, antiferromagnetism, spin density wave, and charge transfer. Our focus has been on bulk FeSe, LiFeAs, NaFeAs, and FeSe films on SrTiO substrates. By incorporating angle-resolved photoemission spectroscopy (ARPES) data to fine-tune the electron concentration in the superconducting state, our simulations have successfully predicted the theoretical superconducting transition temperature (T) of these compounds, closely matching experimental results. Our research not only aids in identifying patterns and establishing correlations with T but also provides a simulation tool for potentially predicting high-pressure phase diagrams.